2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole

C24H37N3O3S — CID 23661174

IUPAC2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
SMILESCCC1CCCCN1S(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C24H37N3O3S/c1-5-19-8-6-7-13-27(19)31(28,29)20-9-10-22-21(16-20)25-23(24(2,3)4)26(22)17-18-11-14-30-15-12-18/h9-10,16,18-19H,5-8,11-15,17H2,1-4H3
InChIKeyYYXQAJPCTRXMOI-UHFFFAOYSA-N
MW447.65 g/mol
LogP4.71
Rot. Bonds5

About 2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole

2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole (PubChem CID 23661174) has the molecular formula C24H37N3O3S and a molecular weight of 447.65 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
PubChem CID23661174
Molecular FormulaC24H37N3O3S
Molecular Weight447.65 g/mol
Exact Mass447.26
IUPAC Name2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
SMILESCCC1CCCCN1S(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIInChI=1S/C24H37N3O3S/c1-5-19-8-6-7-13-27(19)31(28,29)20-9-10-22-21(16-20)25-23(24(2,3)4)26(22)17-18-11-14-30-15-12-18/h9-10,16,18-19H,5-8,11-15,17H2,1-4H3
InChIKeyYYXQAJPCTRXMOI-UHFFFAOYSA-N
XLogP4.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 161299296
2-tert-butyl-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661000
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine
CID 23659908
2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23659708
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;ethyl (3R)-1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpiperidine-3-carboxylate
CID 159831875
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one
CID 24794708
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 160880672
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid
CID 162060141
2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 24794677
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1-methylpyridin-2-one
CID 58010533
2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride
CID 159072158
2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]acetic acid;2-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylazetidin-3-yl]-N-ethylacetamide
CID 161084826

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole?
The IUPAC name of 2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole (CID 23661174) is 2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole is CCC1CCCCN1S(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1.
What is the InChIKey of 2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole?
The InChIKey is YYXQAJPCTRXMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3S/c1-5-19-8-6-7-13-27(19)31(28,29)20-9-10-22-21(16-20)25-23(24(2,3)4)26(22)17-18-11-14-30-15-12-18/h9-10,16,18-19H,5-8,11-15,17H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole?
2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole has a molecular weight of 447.65 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole is sourced from PubChem (CID 23661174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).